NP-MRD: Showing NP-Card for Eicosene (NP0015159)

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Record Information

Version

2.0

Created at

2021-01-06 00:17:54 UTC

Updated at

2021-07-15 17:19:12 UTC

NP-MRD ID

NP0015159

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Eicosene

Provided By

NPAtlas

Description

Eicosene is found in Aspergillus ustus, Daphne papyracea, Fouquieria splendens, Nelumbo lutea, Sida spinosa and Vanilla planifolia. Eicosene was first documented in 2003 (PMID: 14580710). Based on a literature review a significant number of articles have been published on 1-eicosene (PMID: 34221080) (PMID: 33537212) (PMID: 31947835) (PMID: 30919567) (PMID: 29034429) (PMID: 28249478).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117163D          

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M  END


  Mrv1652306242117163D          

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    6.2272   -2.1737   -1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358   -0.3751   -2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2260   -0.1170    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -0.4595   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0349   -0.4290    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3502   -1.8715    0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9214    3.3050    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
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 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015159

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H40/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3H,1,4-20H2,2H3

> <INCHI_KEY>
VAMFXQBUQXONLZ-UHFFFAOYSA-N

> <FORMULA>
C20H40

> <MOLECULAR_WEIGHT>
280.54

> <EXACT_MASS>
280.313001288

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
38.90521429091986

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
icos-1-ene

> <ALOGPS_LOGP>
9.63

> <JCHEM_LOGP>
9.051111216333334

> <ALOGPS_LOGS>
-7.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
93.8663

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-eicosene

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 59  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  3
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 18 19  1  0
 19 20  1  0
  1 21  1  0
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  5 28  1  0
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  6 30  1  0
  6 31  1  0
  7 32  1  0
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  8 34  1  0
  8 35  1  0
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  9 37  1  0
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 20 58  1  0
 20 59  1  0
 20 60  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.927  -0.942   2.761  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.903  -1.033   1.431  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.007  -2.373   0.832  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.792  -2.747   0.069  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.404  -2.007  -1.116  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.086  -0.590  -1.142  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.990  -0.111  -0.248  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.659  -0.773  -0.546  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.652  -0.183   0.443  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.274  -0.781   0.232  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.628  -0.131   1.252  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.021  -0.649   1.150  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.609  -0.386  -0.211  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.618   1.093  -0.461  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.179   1.528  -1.754  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.539   1.195  -2.163  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.724   1.626  -1.404  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.821   1.055  -0.048  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.079   1.524   0.689  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.006   3.035   0.787  0.00  0.00           C+0
HETATM   21  H   UNK     0       6.851   0.036   3.203  0.00  0.00           H+0
HETATM   22  H   UNK     0       7.018  -1.821   3.365  0.00  0.00           H+0
HETATM   23  H   UNK     0       6.826  -0.143   0.833  0.00  0.00           H+0
HETATM   24  H   UNK     0       7.156  -3.147   1.644  0.00  0.00           H+0
HETATM   25  H   UNK     0       7.877  -2.422   0.120  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.973  -2.839   0.846  0.00  0.00           H+0
HETATM   27  H   UNK     0       5.930  -3.858  -0.207  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.545  -2.579  -1.626  0.00  0.00           H+0
HETATM   29  H   UNK     0       6.227  -2.174  -1.902  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.636  -0.375  -2.207  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.920   0.121  -1.141  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.833   0.982  -0.498  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.226  -0.117   0.831  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.304  -0.460  -1.550  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.691  -1.859  -0.521  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.035  -0.429   1.455  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.670   0.904   0.322  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.057  -0.616  -0.792  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.350  -1.871   0.417  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.240  -0.348   2.298  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.554   0.962   1.169  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.059  -1.740   1.374  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.657  -0.161   1.928  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.631  -0.825  -0.196  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.029  -0.905  -0.999  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.845   1.713   0.395  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.464   1.317  -0.584  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.480   1.191  -2.579  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.037   2.658  -1.789  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.675   1.647  -3.217  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.622   0.087  -2.423  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.830   2.746  -1.354  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.673   1.293  -1.951  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.964   1.258   0.563  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.889  -0.069  -0.165  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.965   1.123   1.734  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.993   1.157   0.225  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.921   3.305   0.902  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.560   3.389   1.681  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.393   3.463  -0.161  0.00  0.00           H+0
CONECT    1    2   21   22                                                  
CONECT    2    1    3   23                                                  
CONECT    3    2    4   24   25                                             
CONECT    4    3    5   26   27                                             
CONECT    5    4    6   28   29                                             
CONECT    6    5    7   30   31                                             
CONECT    7    6    8   32   33                                             
CONECT    8    7    9   34   35                                             
CONECT    9    8   10   36   37                                             
CONECT   10    9   11   38   39                                             
CONECT   11   10   12   40   41                                             
CONECT   12   11   13   42   43                                             
CONECT   13   12   14   44   45                                             
CONECT   14   13   15   46   47                                             
CONECT   15   14   16   48   49                                             
CONECT   16   15   17   50   51                                             
CONECT   17   16   18   52   53                                             
CONECT   18   17   19   54   55                                             
CONECT   19   18   20   56   57                                             
CONECT   20   19   58   59   60                                             
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    2                                                            
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    4                                                            
CONECT   27    4                                                            
CONECT   28    5                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  118    0
END

RDKit          3D

60 59  0  0  0  0  0  0  0  0999 V2000
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    4.5452   -2.5786   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6358   -0.3751   -2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9200    0.1213   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    0.9824   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2260   -0.1170    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -0.4595   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912   -1.8589   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0349   -0.4290    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    0.9039    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567   -0.6164   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502   -1.8715    0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -0.3477    2.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541    0.9621    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587   -1.7396    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570   -0.1612    1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314   -0.8252   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -0.9047   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455    1.7133    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    1.3165   -0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    1.1910   -2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372    2.6584   -1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6748    1.6474   -3.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6217    0.0869   -2.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8304    2.7462   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6726    1.2926   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643    1.2576    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8886   -0.0689   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9651    1.1235    1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9934    1.1569    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9214    3.3050    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5604    3.3891    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3926    3.4626   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
alpha-Eicosene	MeSH

Chemical Formula

C₂₀H₄₀

Average Mass

280.5400 Da

Monoisotopic Mass

280.31300 Da

IUPAC Name

icos-1-ene

Traditional Name

1-eicosene

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCC=C

InChI Identifier

InChI=1S/C20H40/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3H,1,4-20H2,2H3

InChI Key

VAMFXQBUQXONLZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus ustus	NPAtlas	26811110
Daphne papyracea	LOTUS Database	35616633
Fouquieria splendens	LOTUS Database	35616633
Nelumbo lutea	LOTUS Database	35616633
Sida spinosa	Plant	KNApSAcK
Tipuana tipu	KNApSAcK Database	22123792
Vanilla planifolia Jacks.	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Unsaturated aliphatic hydrocarbons

Direct Parent

Unsaturated aliphatic hydrocarbons

Alternative Parents

Alkenes

Substituents

Unsaturated aliphatic hydrocarbon
Olefin
Alkene
Acyclic olefin
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Hydrocarbons (LMFA11000314 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	9.63	ALOGPS
logP	9.05	ChemAxon
logS	-7.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	93.87 m³·mol⁻¹	ChemAxon
Polarizability	38.91 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA001078

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00055811

Chemspider ID

17879

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18936

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ahmed O, Mohamed H, Salem W, Afifi M, Song Y: Efficacy of Ethanolic Extract of Syzygium aromaticum in the Treatment of Multidrug-Resistant Pseudomonas aeruginosa Clinical Isolates Associated with Urinary Tract Infections. Evid Based Complement Alternat Med. 2021 Jun 15;2021:6612058. doi: 10.1155/2021/6612058. eCollection 2021. [PubMed:34221080 ]
Padhan B, Poddar K, Sarkar D, Sarkar A: Production, purification, and process optimization of intracellular pigment from novel psychrotolerant Paenibacillus sp. BPW19. Biotechnol Rep (Amst). 2021 Jan 16;29:e00592. doi: 10.1016/j.btre.2021.e00592. eCollection 2021 Mar. [PubMed:33537212 ]
Yang F, Wang X, Ma Z, Wang B, Pan L, Li Y: Copolymerization of Propylene with Higher alpha-Olefins by a Pyridylamidohafnium Catalyst: An Effective Approach to Polypropylene-Based Elastomer. Polymers (Basel). 2020 Jan 3;12(1). pii: polym12010089. doi: 10.3390/polym12010089. [PubMed:31947835 ]
Watanabe S, Santos TQ, Matyska-Pesek MT, Pesek JJ: Evaluating novel silica hydride-based stationary phases for the analysis of phytocannabinoids and other psychoactive drugs. J Sep Sci. 2019 Jun;42(11):1972-1979. doi: 10.1002/jssc.201900013. Epub 2019 Apr 16. [PubMed:30919567 ]
Jayaseelan C, Gandhi PR, Rajasree SRR, Suman TY, Mary RR: Toxicity studies of nanofabricated palladium against filariasis and malaria vectors. Environ Sci Pollut Res Int. 2018 Jan;25(1):324-332. doi: 10.1007/s11356-017-0428-x. Epub 2017 Oct 15. [PubMed:29034429 ]
Lu J, Lv Y, Ji Y, Tang X, Qi Z, Li L: Resonant absorption induced fast melting studied with mid-IR QCLs. Rev Sci Instrum. 2017 Feb;88(2):023108. doi: 10.1063/1.4975401. [PubMed:28249478 ]
Coxon GD, Douglas JD, Minnikin DE: Facile synthesis of (Z)-tetracos-5-enoic acid and racemic cis-4-(2-octadecylcyclopropane-1-yl)-butanoic acid. Chem Phys Lipids. 2003 Nov;126(1):49-53. doi: 10.1016/s0009-3084(03)00092-6. [PubMed:14580710 ]

Showing NP-Card for Eicosene (NP0015159)

MOL for NP0015159 (Eicosene)

3D MOL for NP0015159 (Eicosene)

3D SDF for NP0015159 (Eicosene)

3D-SDF for NP0015159 (Eicosene)

PDB for NP0015159 (Eicosene)

3D PDB for NP0015159 (Eicosene)

SMILES for NP0015159 (Eicosene)

INCHI for NP0015159 (Eicosene)

Structure for NP0015159 (Eicosene)

3D Structure for NP0015159 (Eicosene)